N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide

• ChemBase ID: 523592
• Molecular Formular: C15H18N4O3
• Molecular Mass: 302.32842
• Monoisotopic Mass: 302.13789046
• SMILES: n1(c(nnc1)CCNC(=O)C1Oc2c(OC1)cccc2)CC
• Canonical SMILES: CCn1cnnc1CCNC(=O)C1COc2c(O1)cccc2
• InChI: InChI=1S/C15H18N4O3/c1-2-19-10-17-18-14(19)7-8-16-15(20)13-9-21-11-5-3-4-6-12(11)22-13/h3-6,10,13H,2,7-9H2,1H3,(H,16,20)
• InChIKey: AEIHPGWKBUKOHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• IUPAC Traditional name: N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• Synonyms: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.817342
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.12910417
• LogD (pH = 7.4): 0.12926234
• Log P: 0.12926604
• Molar Refractivity: 81.0195 cm^3
• Polarizability: 30.548323 Å^3
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.25
• LOG S: -2.93
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 5